[5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)thiophen-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone

C25H26ClN3O2S — CID 20947696

IUPAC[5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)thiophen-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3ccc(N4CCOc5ccc(Cl)cc54)s3)CC2)c1C
InChIInChI=1S/C25H26ClN3O2S/c1-17-4-3-5-20(18(17)2)27-10-12-28(13-11-27)25(30)23-8-9-24(32-23)29-14-15-31-22-7-6-19(26)16-21(22)29/h3-9,16H,10-15H2,1-2H3
InChIKeyKOQNOAABCAKHCX-UHFFFAOYSA-N
MW468.02 g/mol
LogP5.51
Rot. Bonds3

About [5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)thiophen-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone

[5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)thiophen-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone (PubChem CID 20947696) has the molecular formula C25H26ClN3O2S and a molecular weight of 468.02 g/mol. Its IUPAC name is [5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)thiophen-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)thiophen-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
PubChem CID20947696
Molecular FormulaC25H26ClN3O2S
Molecular Weight468.02 g/mol
Exact Mass467.14
IUPAC Name[5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)thiophen-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3ccc(N4CCOc5ccc(Cl)cc54)s3)CC2)c1C
InChIInChI=1S/C25H26ClN3O2S/c1-17-4-3-5-20(18(17)2)27-10-12-28(13-11-27)25(30)23-8-9-24(32-23)29-14-15-31-22-7-6-19(26)16-21(22)29/h3-9,16H,10-15H2,1-2H3
InChIKeyKOQNOAABCAKHCX-UHFFFAOYSA-N
XLogP5.51
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.02
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)thiophen-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)thiophen-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone (CID 20947696) is [5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)thiophen-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)thiophen-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)thiophen-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone is Cc1cccc(N2CCN(C(=O)c3ccc(N4CCOc5ccc(Cl)cc54)s3)CC2)c1C.
What is the InChIKey of [5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)thiophen-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The InChIKey is KOQNOAABCAKHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O2S/c1-17-4-3-5-20(18(17)2)27-10-12-28(13-11-27)25(30)23-8-9-24(32-23)29-14-15-31-22-7-6-19(26)16-21(22)29/h3-9,16H,10-15H2,1-2H3.
What are the key properties of [5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)thiophen-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
[5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)thiophen-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone has a molecular weight of 468.02 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)thiophen-2-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 20947696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).